USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 157 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 LYS H1 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD NoAdj-H: A 1 LYS H2 : A 1 LYS N : A 18 GLY C :(NH2R) USER MOD Single : A 1 LYS N :NH3+ 180:sc= -0.171 (180deg=-0.171) USER MOD Single : A 1 LYS NZ :NH3+ 170:sc=-0.00366 (180deg=-0.106) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.438 0.879 1.740 1.00 0.00 N ATOM 2 CA LYS A 1 -11.634 -0.524 1.473 1.00 0.00 C ATOM 3 C LYS A 1 -10.741 -0.959 0.313 1.00 0.00 C ATOM 4 O LYS A 1 -10.692 -2.139 -0.044 1.00 0.00 O ATOM 5 CB LYS A 1 -13.114 -0.858 1.200 1.00 0.00 C ATOM 6 CG LYS A 1 -13.736 -0.138 0.013 1.00 0.00 C ATOM 7 CD LYS A 1 -15.180 -0.572 -0.196 1.00 0.00 C ATOM 8 CE LYS A 1 -15.824 0.138 -1.381 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.148 -0.168 -2.664 1.00 0.00 N ATOM 0 H3 LYS A 1 -12.048 1.171 2.530 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.350 -1.084 2.364 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.203 -1.932 1.039 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.693 -0.620 2.092 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.697 0.939 0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.157 -0.346 -0.887 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -15.215 -1.650 -0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -15.755 -0.365 0.707 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.872 -0.153 -1.448 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.802 1.214 -1.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -15.719 0.198 -3.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -14.210 0.281 -2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.040 -1.198 -2.763 1.00 0.00 H new ATOM 23 N TRP A 2 -10.010 -0.001 -0.252 1.00 0.00 N ATOM 24 CA TRP A 2 -9.131 -0.268 -1.368 1.00 0.00 C ATOM 25 C TRP A 2 -7.815 -0.789 -0.831 1.00 0.00 C ATOM 26 O TRP A 2 -7.081 -0.060 -0.163 1.00 0.00 O ATOM 27 CB TRP A 2 -8.872 1.022 -2.180 1.00 0.00 C ATOM 28 CG TRP A 2 -8.185 0.809 -3.513 1.00 0.00 C ATOM 29 CD1 TRP A 2 -6.959 0.246 -3.740 1.00 0.00 C ATOM 30 CD2 TRP A 2 -8.678 1.203 -4.797 1.00 0.00 C ATOM 31 NE1 TRP A 2 -6.686 0.224 -5.087 1.00 0.00 N ATOM 32 CE2 TRP A 2 -7.718 0.821 -5.754 1.00 0.00 C ATOM 33 CE3 TRP A 2 -9.845 1.835 -5.231 1.00 0.00 C ATOM 34 CZ2 TRP A 2 -7.892 1.053 -7.109 1.00 0.00 C ATOM 35 CZ3 TRP A 2 -10.013 2.065 -6.578 1.00 0.00 C ATOM 36 CH2 TRP A 2 -9.043 1.675 -7.501 1.00 0.00 C ATOM 0 H TRP A 2 -10.016 0.972 0.054 1.00 0.00 H new ATOM 0 HA TRP A 2 -9.598 -1.003 -2.023 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -9.825 1.522 -2.355 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -8.264 1.697 -1.578 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -6.300 -0.128 -2.971 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -5.851 -0.173 -5.518 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.602 2.138 -4.523 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -7.145 0.753 -7.829 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.910 2.555 -6.925 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -9.206 1.869 -8.551 1.00 0.00 H new ATOM 47 N CYS A 3 -7.522 -2.013 -1.107 1.00 0.00 N ATOM 48 CA CYS A 3 -6.277 -2.595 -0.687 1.00 0.00 C ATOM 49 C CYS A 3 -5.411 -2.796 -1.889 1.00 0.00 C ATOM 50 O CYS A 3 -5.869 -3.338 -2.898 1.00 0.00 O ATOM 51 CB CYS A 3 -6.511 -3.927 -0.006 1.00 0.00 C ATOM 52 SG CYS A 3 -7.567 -3.850 1.472 1.00 0.00 S ATOM 0 H CYS A 3 -8.131 -2.644 -1.628 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.792 -1.926 0.023 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -6.963 -4.612 -0.723 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.547 -4.350 0.275 1.00 0.00 H new ATOM 57 N PHE A 4 -4.198 -2.328 -1.821 1.00 0.00 N ATOM 58 CA PHE A 4 -3.292 -2.473 -2.920 1.00 0.00 C ATOM 59 C PHE A 4 -1.879 -2.587 -2.414 1.00 0.00 C ATOM 60 O PHE A 4 -1.602 -2.297 -1.234 1.00 0.00 O ATOM 61 CB PHE A 4 -3.433 -1.308 -3.933 1.00 0.00 C ATOM 62 CG PHE A 4 -3.028 0.071 -3.441 1.00 0.00 C ATOM 63 CD1 PHE A 4 -1.930 0.708 -3.989 1.00 0.00 C ATOM 64 CD2 PHE A 4 -3.752 0.733 -2.458 1.00 0.00 C ATOM 65 CE1 PHE A 4 -1.562 1.973 -3.574 1.00 0.00 C ATOM 66 CE2 PHE A 4 -3.385 1.993 -2.034 1.00 0.00 C ATOM 67 CZ PHE A 4 -2.291 2.614 -2.595 1.00 0.00 C ATOM 0 H PHE A 4 -3.814 -1.841 -1.011 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.546 -3.390 -3.452 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.834 -1.546 -4.812 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.472 -1.263 -4.258 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -1.352 0.209 -4.753 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -4.615 0.254 -2.019 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -0.705 2.459 -4.016 1.00 0.00 H new ATOM 0 HE2 PHE A 4 -3.954 2.492 -1.264 1.00 0.00 H new ATOM 0 HZ PHE A 4 -2.004 3.603 -2.268 1.00 0.00 H new ATOM 77 N ARG A 5 -1.005 -3.036 -3.278 1.00 0.00 N ATOM 78 CA ARG A 5 0.381 -3.167 -2.955 1.00 0.00 C ATOM 79 C ARG A 5 1.048 -1.823 -3.064 1.00 0.00 C ATOM 80 O ARG A 5 0.967 -1.155 -4.108 1.00 0.00 O ATOM 81 CB ARG A 5 1.056 -4.181 -3.880 1.00 0.00 C ATOM 82 CG ARG A 5 2.560 -4.285 -3.714 1.00 0.00 C ATOM 83 CD ARG A 5 3.141 -5.285 -4.686 1.00 0.00 C ATOM 84 NE ARG A 5 4.609 -5.246 -4.702 1.00 0.00 N ATOM 85 CZ ARG A 5 5.402 -6.116 -5.336 1.00 0.00 C ATOM 86 NH1 ARG A 5 4.890 -7.175 -5.959 1.00 0.00 N ATOM 87 NH2 ARG A 5 6.715 -5.915 -5.345 1.00 0.00 N ATOM 0 H ARG A 5 -1.242 -3.321 -4.228 1.00 0.00 H new ATOM 0 HA ARG A 5 0.477 -3.532 -1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.616 -5.162 -3.704 1.00 0.00 H new ATOM 0 HB3 ARG A 5 0.836 -3.913 -4.913 1.00 0.00 H new ATOM 0 HG2 ARG A 5 3.016 -3.308 -3.875 1.00 0.00 H new ATOM 0 HG3 ARG A 5 2.798 -4.584 -2.693 1.00 0.00 H new ATOM 0 HD2 ARG A 5 2.808 -6.287 -4.418 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.762 -5.080 -5.687 1.00 0.00 H new ATOM 0 HE ARG A 5 5.062 -4.492 -4.186 1.00 0.00 H new ATOM 0 HH11 ARG A 5 3.882 -7.330 -5.956 1.00 0.00 H new ATOM 0 HH12 ARG A 5 5.506 -7.831 -6.439 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.110 -5.103 -4.871 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.328 -6.573 -5.826 1.00 0.00 H new ATOM 101 N VAL A 6 1.649 -1.417 -2.002 1.00 0.00 N ATOM 102 CA VAL A 6 2.356 -0.175 -1.947 1.00 0.00 C ATOM 103 C VAL A 6 3.804 -0.485 -1.695 1.00 0.00 C ATOM 104 O VAL A 6 4.126 -1.152 -0.718 1.00 0.00 O ATOM 105 CB VAL A 6 1.846 0.729 -0.794 1.00 0.00 C ATOM 106 CG1 VAL A 6 2.510 2.093 -0.834 1.00 0.00 C ATOM 107 CG2 VAL A 6 0.340 0.872 -0.830 1.00 0.00 C ATOM 0 H VAL A 6 1.667 -1.944 -1.129 1.00 0.00 H new ATOM 0 HA VAL A 6 2.204 0.355 -2.887 1.00 0.00 H new ATOM 0 HB VAL A 6 2.117 0.244 0.144 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.133 2.705 -0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.589 1.976 -0.733 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.285 2.579 -1.783 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.015 1.511 -0.009 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.039 1.318 -1.778 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.121 -0.110 -0.729 1.00 0.00 H new ATOM 117 N CYS A 7 4.660 -0.070 -2.571 1.00 0.00 N ATOM 118 CA CYS A 7 6.058 -0.252 -2.362 1.00 0.00 C ATOM 119 C CYS A 7 6.692 1.085 -2.094 1.00 0.00 C ATOM 120 O CYS A 7 6.629 2.005 -2.912 1.00 0.00 O ATOM 121 CB CYS A 7 6.712 -0.972 -3.544 1.00 0.00 C ATOM 122 SG CYS A 7 6.059 -2.664 -3.836 1.00 0.00 S ATOM 0 H CYS A 7 4.413 0.400 -3.442 1.00 0.00 H new ATOM 0 HA CYS A 7 6.213 -0.893 -1.494 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.567 -0.376 -4.445 1.00 0.00 H new ATOM 0 HB3 CYS A 7 7.787 -1.032 -3.371 1.00 0.00 H new ATOM 127 N TYR A 8 7.264 1.196 -0.936 1.00 0.00 N ATOM 128 CA TYR A 8 7.879 2.400 -0.467 1.00 0.00 C ATOM 129 C TYR A 8 9.284 2.056 -0.046 1.00 0.00 C ATOM 130 O TYR A 8 9.460 1.273 0.862 1.00 0.00 O ATOM 131 CB TYR A 8 7.065 2.909 0.729 1.00 0.00 C ATOM 132 CG TYR A 8 7.546 4.194 1.356 1.00 0.00 C ATOM 133 CD1 TYR A 8 8.361 4.178 2.473 1.00 0.00 C ATOM 134 CD2 TYR A 8 7.162 5.418 0.847 1.00 0.00 C ATOM 135 CE1 TYR A 8 8.778 5.344 3.059 1.00 0.00 C ATOM 136 CE2 TYR A 8 7.577 6.591 1.424 1.00 0.00 C ATOM 137 CZ TYR A 8 8.382 6.549 2.530 1.00 0.00 C ATOM 138 OH TYR A 8 8.800 7.715 3.109 1.00 0.00 O ATOM 0 H TYR A 8 7.318 0.426 -0.269 1.00 0.00 H new ATOM 0 HA TYR A 8 7.908 3.174 -1.234 1.00 0.00 H new ATOM 0 HB2 TYR A 8 6.033 3.048 0.408 1.00 0.00 H new ATOM 0 HB3 TYR A 8 7.059 2.134 1.495 1.00 0.00 H new ATOM 0 HD1 TYR A 8 8.674 3.232 2.890 1.00 0.00 H new ATOM 0 HD2 TYR A 8 6.522 5.453 -0.022 1.00 0.00 H new ATOM 0 HE1 TYR A 8 9.414 5.316 3.931 1.00 0.00 H new ATOM 0 HE2 TYR A 8 7.271 7.540 1.009 1.00 0.00 H new ATOM 0 HH TYR A 8 8.433 8.476 2.613 1.00 0.00 H new ATOM 148 N ARG A 9 10.279 2.586 -0.754 1.00 0.00 N ATOM 149 CA ARG A 9 11.714 2.309 -0.484 1.00 0.00 C ATOM 150 C ARG A 9 12.034 0.825 -0.737 1.00 0.00 C ATOM 151 O ARG A 9 13.044 0.295 -0.249 1.00 0.00 O ATOM 152 CB ARG A 9 12.094 2.667 0.970 1.00 0.00 C ATOM 153 CG ARG A 9 11.949 4.127 1.349 1.00 0.00 C ATOM 154 CD ARG A 9 12.292 4.332 2.820 1.00 0.00 C ATOM 155 NE ARG A 9 13.650 3.856 3.148 1.00 0.00 N ATOM 156 CZ ARG A 9 14.091 3.566 4.386 1.00 0.00 C ATOM 157 NH1 ARG A 9 13.274 3.656 5.433 1.00 0.00 N ATOM 158 NH2 ARG A 9 15.343 3.153 4.563 1.00 0.00 N ATOM 0 H ARG A 9 10.127 3.223 -1.536 1.00 0.00 H new ATOM 0 HA ARG A 9 12.297 2.932 -1.162 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.476 2.073 1.644 1.00 0.00 H new ATOM 0 HB3 ARG A 9 13.128 2.368 1.139 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.605 4.737 0.728 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.929 4.459 1.157 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.211 5.391 3.066 1.00 0.00 H new ATOM 0 HD3 ARG A 9 11.565 3.805 3.438 1.00 0.00 H new ATOM 0 HE ARG A 9 14.306 3.738 2.376 1.00 0.00 H new ATOM 0 HH11 ARG A 9 12.305 3.947 5.300 1.00 0.00 H new ATOM 0 HH12 ARG A 9 13.617 3.434 6.368 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.966 3.057 3.761 1.00 0.00 H new ATOM 0 HH22 ARG A 9 15.680 2.933 5.500 1.00 0.00 H new ATOM 172 N GLY A 10 11.183 0.166 -1.501 1.00 0.00 N ATOM 173 CA GLY A 10 11.343 -1.247 -1.751 1.00 0.00 C ATOM 174 C GLY A 10 10.555 -2.077 -0.762 1.00 0.00 C ATOM 175 O GLY A 10 10.418 -3.294 -0.915 1.00 0.00 O ATOM 0 H GLY A 10 10.375 0.590 -1.957 1.00 0.00 H new ATOM 0 HA2 GLY A 10 11.015 -1.478 -2.764 1.00 0.00 H new ATOM 0 HA3 GLY A 10 12.399 -1.511 -1.690 1.00 0.00 H new ATOM 179 N ILE A 11 10.034 -1.421 0.242 1.00 0.00 N ATOM 180 CA ILE A 11 9.253 -2.058 1.266 1.00 0.00 C ATOM 181 C ILE A 11 7.824 -2.107 0.771 1.00 0.00 C ATOM 182 O ILE A 11 7.176 -1.069 0.623 1.00 0.00 O ATOM 183 CB ILE A 11 9.297 -1.239 2.577 1.00 0.00 C ATOM 184 CG1 ILE A 11 10.747 -0.888 2.936 1.00 0.00 C ATOM 185 CG2 ILE A 11 8.651 -2.033 3.706 1.00 0.00 C ATOM 186 CD1 ILE A 11 10.876 0.177 4.017 1.00 0.00 C ATOM 0 H ILE A 11 10.143 -0.415 0.372 1.00 0.00 H new ATOM 0 HA ILE A 11 9.647 -3.054 1.469 1.00 0.00 H new ATOM 0 HB ILE A 11 8.742 -0.312 2.434 1.00 0.00 H new ATOM 0 HG12 ILE A 11 11.258 -1.792 3.268 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.260 -0.544 2.038 1.00 0.00 H new ATOM 0 HG21 ILE A 11 8.685 -1.450 4.627 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.613 -2.249 3.452 1.00 0.00 H new ATOM 0 HG23 ILE A 11 9.192 -2.969 3.848 1.00 0.00 H new ATOM 0 HD11 ILE A 11 11.931 0.369 4.214 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.396 1.096 3.681 1.00 0.00 H new ATOM 0 HD13 ILE A 11 10.394 -0.171 4.930 1.00 0.00 H new ATOM 198 N CYS A 12 7.362 -3.265 0.463 1.00 0.00 N ATOM 199 CA CYS A 12 6.039 -3.418 -0.059 1.00 0.00 C ATOM 200 C CYS A 12 5.107 -3.898 1.027 1.00 0.00 C ATOM 201 O CYS A 12 5.427 -4.833 1.779 1.00 0.00 O ATOM 202 CB CYS A 12 6.034 -4.361 -1.263 1.00 0.00 C ATOM 203 SG CYS A 12 7.174 -3.864 -2.623 1.00 0.00 S ATOM 0 H CYS A 12 7.884 -4.136 0.563 1.00 0.00 H new ATOM 0 HA CYS A 12 5.683 -2.448 -0.407 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.304 -5.362 -0.926 1.00 0.00 H new ATOM 0 HB3 CYS A 12 5.020 -4.420 -1.659 1.00 0.00 H new ATOM 208 N TYR A 13 3.996 -3.235 1.147 1.00 0.00 N ATOM 209 CA TYR A 13 3.017 -3.548 2.130 1.00 0.00 C ATOM 210 C TYR A 13 1.648 -3.377 1.526 1.00 0.00 C ATOM 211 O TYR A 13 1.470 -2.590 0.583 1.00 0.00 O ATOM 212 CB TYR A 13 3.199 -2.659 3.392 1.00 0.00 C ATOM 213 CG TYR A 13 3.191 -1.151 3.147 1.00 0.00 C ATOM 214 CD1 TYR A 13 4.348 -0.483 2.761 1.00 0.00 C ATOM 215 CD2 TYR A 13 2.037 -0.400 3.319 1.00 0.00 C ATOM 216 CE1 TYR A 13 4.351 0.876 2.551 1.00 0.00 C ATOM 217 CE2 TYR A 13 2.035 0.962 3.108 1.00 0.00 C ATOM 218 CZ TYR A 13 3.192 1.594 2.726 1.00 0.00 C ATOM 219 OH TYR A 13 3.184 2.953 2.520 1.00 0.00 O ATOM 0 H TYR A 13 3.745 -2.447 0.550 1.00 0.00 H new ATOM 0 HA TYR A 13 3.135 -4.583 2.450 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.405 -2.898 4.100 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.142 -2.926 3.869 1.00 0.00 H new ATOM 0 HD1 TYR A 13 5.262 -1.042 2.624 1.00 0.00 H new ATOM 0 HD2 TYR A 13 1.125 -0.891 3.623 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.259 1.377 2.250 1.00 0.00 H new ATOM 0 HE2 TYR A 13 1.126 1.530 3.243 1.00 0.00 H new ATOM 0 HH TYR A 13 2.284 3.304 2.686 1.00 0.00 H new ATOM 229 N ARG A 14 0.715 -4.136 2.005 1.00 0.00 N ATOM 230 CA ARG A 14 -0.640 -4.036 1.560 1.00 0.00 C ATOM 231 C ARG A 14 -1.340 -2.987 2.375 1.00 0.00 C ATOM 232 O ARG A 14 -1.636 -3.192 3.560 1.00 0.00 O ATOM 233 CB ARG A 14 -1.354 -5.385 1.682 1.00 0.00 C ATOM 234 CG ARG A 14 -2.827 -5.360 1.301 1.00 0.00 C ATOM 235 CD ARG A 14 -3.406 -6.758 1.322 1.00 0.00 C ATOM 236 NE ARG A 14 -4.848 -6.781 1.029 1.00 0.00 N ATOM 237 CZ ARG A 14 -5.408 -7.344 -0.056 1.00 0.00 C ATOM 238 NH1 ARG A 14 -4.650 -7.807 -1.033 1.00 0.00 N ATOM 239 NH2 ARG A 14 -6.729 -7.420 -0.153 1.00 0.00 N ATOM 0 H ARG A 14 0.871 -4.847 2.720 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.657 -3.752 0.508 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.841 -6.111 1.051 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.264 -5.737 2.710 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -3.377 -4.722 1.993 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -2.944 -4.927 0.308 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -2.881 -7.375 0.592 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.231 -7.204 2.301 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.471 -6.335 1.702 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.634 -7.739 -0.967 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -5.080 -8.233 -1.854 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.317 -7.052 0.594 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.156 -7.847 -0.975 1.00 0.00 H new ATOM 253 N LYS A 15 -1.529 -1.854 1.789 1.00 0.00 N ATOM 254 CA LYS A 15 -2.233 -0.801 2.446 1.00 0.00 C ATOM 255 C LYS A 15 -3.675 -0.826 2.014 1.00 0.00 C ATOM 256 O LYS A 15 -3.981 -0.934 0.818 1.00 0.00 O ATOM 257 CB LYS A 15 -1.592 0.569 2.164 1.00 0.00 C ATOM 258 CG LYS A 15 -2.335 1.789 2.751 1.00 0.00 C ATOM 259 CD LYS A 15 -2.461 1.760 4.284 1.00 0.00 C ATOM 260 CE LYS A 15 -1.120 1.858 5.000 1.00 0.00 C ATOM 261 NZ LYS A 15 -1.283 1.891 6.479 1.00 0.00 N ATOM 0 H LYS A 15 -1.204 -1.630 0.849 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.178 -0.958 3.523 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.575 0.562 2.557 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.515 0.698 1.084 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.811 2.698 2.456 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.333 1.840 2.315 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -3.098 2.584 4.605 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.959 0.838 4.583 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.497 1.008 4.722 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -0.598 2.757 4.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.348 1.958 6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.856 2.716 6.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.758 1.022 6.795 1.00 0.00 H new ATOM 275 N CYS A 16 -4.541 -0.778 2.973 1.00 0.00 N ATOM 276 CA CYS A 16 -5.934 -0.706 2.723 1.00 0.00 C ATOM 277 C CYS A 16 -6.414 0.670 3.098 1.00 0.00 C ATOM 278 O CYS A 16 -6.435 1.050 4.270 1.00 0.00 O ATOM 279 CB CYS A 16 -6.684 -1.791 3.496 1.00 0.00 C ATOM 280 SG CYS A 16 -6.267 -3.494 2.986 1.00 0.00 S ATOM 0 H CYS A 16 -4.293 -0.788 3.962 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.131 -0.881 1.665 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -6.470 -1.679 4.559 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -7.756 -1.637 3.369 1.00 0.00 H new ATOM 285 N ARG A 17 -6.741 1.426 2.100 1.00 0.00 N ATOM 286 CA ARG A 17 -7.181 2.776 2.257 1.00 0.00 C ATOM 287 C ARG A 17 -8.678 2.797 2.045 1.00 0.00 C ATOM 288 O ARG A 17 -9.152 2.677 0.913 1.00 0.00 O ATOM 289 CB ARG A 17 -6.458 3.661 1.241 1.00 0.00 C ATOM 290 CG ARG A 17 -6.753 5.134 1.370 1.00 0.00 C ATOM 291 CD ARG A 17 -6.005 5.928 0.318 1.00 0.00 C ATOM 292 NE ARG A 17 -6.294 7.360 0.405 1.00 0.00 N ATOM 293 CZ ARG A 17 -5.467 8.332 0.008 1.00 0.00 C ATOM 294 NH1 ARG A 17 -4.287 8.034 -0.518 1.00 0.00 N ATOM 295 NH2 ARG A 17 -5.822 9.591 0.137 1.00 0.00 N ATOM 0 H ARG A 17 -6.709 1.115 1.129 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.953 3.159 3.252 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.384 3.508 1.345 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.730 3.336 0.237 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -7.825 5.305 1.267 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.469 5.481 2.364 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.933 5.766 0.435 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.276 5.563 -0.673 1.00 0.00 H new ATOM 0 HE ARG A 17 -7.194 7.637 0.798 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.006 7.059 -0.621 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.660 8.780 -0.819 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -6.729 9.826 0.540 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.191 10.333 -0.166 1.00 0.00 H new ATOM 309 N GLY A 18 -9.413 2.913 3.123 1.00 0.00 N ATOM 310 CA GLY A 18 -10.842 2.778 3.056 1.00 0.00 C ATOM 311 C GLY A 18 -11.164 1.312 2.939 1.00 0.00 C ATOM 312 O GLY A 18 -11.100 0.572 3.932 1.00 0.00 O ATOM 0 H GLY A 18 -9.044 3.100 4.055 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -11.307 3.201 3.946 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -11.237 3.325 2.200 1.00 0.00 H new TER 316 GLY A 18